4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile

C30H27N7O — CID 154699365

IUPAC4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCN(Cc1ccncc1)CC2
InChIInChI=1S/C30H27N7O/c1-20-15-24(18-32)16-21(2)28(20)38-29-26-9-13-37(19-23-7-11-33-12-8-23)14-10-27(26)35-30(36-29)34-25-5-3-22(17-31)4-6-25/h3-8,11-12,15-16H,9-10,13-14,19H2,1-2H3,(H,34,35,36)
InChIKeyJJVQQJGGAILLRQ-UHFFFAOYSA-N
MW501.59 g/mol
LogP5.37
Rot. Bonds6

About 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile

4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile (PubChem CID 154699365) has the molecular formula C30H27N7O and a molecular weight of 501.59 g/mol. Its IUPAC name is 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
PubChem CID154699365
Molecular FormulaC30H27N7O
Molecular Weight501.59 g/mol
Exact Mass501.23
IUPAC Name4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCN(Cc1ccncc1)CC2
InChIInChI=1S/C30H27N7O/c1-20-15-24(18-32)16-21(2)28(20)38-29-26-9-13-37(19-23-7-11-33-12-8-23)14-10-27(26)35-30(36-29)34-25-5-3-22(17-31)4-6-25/h3-8,11-12,15-16H,9-10,13-14,19H2,1-2H3,(H,34,35,36)
InChIKeyJJVQQJGGAILLRQ-UHFFFAOYSA-N
XLogP5.37
TPSA110.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.59
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile with MolForge

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Related Compounds

4-[[7-(2-chloroacetyl)-2-(4-cyanoanilino)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699347
4-[[2-(4-cyanoanilino)-7-(piperidine-4-carbonyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile;dihydrobromide
CID 165369249
4-[[2-(4-cyanoanilino)-6-[2-(4,4-difluoropiperidin-1-yl)acetyl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 154699383
4-[[4-(4-amino-2,6-dimethylphenoxy)-6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-2-yl]amino]benzonitrile
CID 156835004
4-[[6-(2-amino-4-methylpentanoyl)-2-(4-cyanoanilino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 175331762
[1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl] carbamate
CID 175331765
tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxo-3-phenylpropan-2-yl]carbamic acid
CID 175827194
4-[5-bromo-6-chloro-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
CID 11751416
tert-butyl-[(2S)-1-[2-(4-cyanoanilino)-4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl]-1-oxopropan-2-yl]carbamic acid;4-[[2-(4-cyanoanilino)-6-(pyrazine-2-carbonyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]-3,5-dimethylbenzonitrile
CID 175827189
5-[[4-(4-cyano-2,6-dimethylphenoxy)-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]amino]pyridine-2-carbonitrile
CID 164619652
6-(4-cyano-2,6-dimethylphenoxy)-5-fluoro-2-[4-[(4-methylsulfonylpiperazin-1-yl)methyl]anilino]pyridine-3-carbonitrile
CID 177371645
3,5-dimethyl-4-[[2-[[1-[[4-(methylamino)phenyl]methyl]piperidin-4-yl]amino]-7,8-dihydro-6H-thiopyrano[3,2-d]pyrimidin-4-yl]oxy]benzonitrile
CID 145426339

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The IUPAC name of 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile (CID 154699365) is 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1Oc1nc(Nc2ccc(C#N)cc2)nc2c1CCN(Cc1ccncc1)CC2.
What is the InChIKey of 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile?
The InChIKey is JJVQQJGGAILLRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O/c1-20-15-24(18-32)16-21(2)28(20)38-29-26-9-13-37(19-23-7-11-33-12-8-23)14-10-27(26)35-30(36-29)34-25-5-3-22(17-31)4-6-25/h3-8,11-12,15-16H,9-10,13-14,19H2,1-2H3,(H,34,35,36).
What are the key properties of 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile?
4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile has a molecular weight of 501.59 g/mol, XLogP of 5.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-cyanoanilino)-7-(pyridin-4-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]oxy]-3,5-dimethylbenzonitrile is sourced from PubChem (CID 154699365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).